Explore better routes to complex molecules.
COMPASS is a computational retrosynthesis platform for sustainable chemical synthesis. Given a target molecule, it discovers and ranks synthetic routes back to available feedstocks – for molecules represented in the reaction data available to a project and for entirely new molecules.
Users can compare routes against the objectives that matter to their work: route length, yield, atom economy, reagent and solvent choices, environmental impact, feedstock origin, and other customer-defined criteria.
What COMPASS helps solve
Route selection is rarely just a search for the shortest path.
Shorter
Compare route options that may reduce cost, waste, and process complexity.
Cleaner
Filter out hazardous, expensive, or otherwise undesired intermediates, solvents, reagents, and catalysts.
More sustainable
Explore renewable, circular, commercial, and strategically useful hub molecules.
Atom-efficient
Use atom economy as part of route comparison alongside the other project objectives.
Novel
Surface route combinations assembled from reactions reported by different research groups.
Strategic
Understand known approaches before committing time and resources to one route.
Known and new molecules
COMPASS can support route discovery whether a close precedent exists or not.
When reaction data exists
COMPASS searches backward from the target to chosen feedstocks and ranks routes using reliability, yield, source support, atom economy, environmental metrics, or customer-defined priorities.
When the target is new
For a molecule with no direct precedent, CDI can explore candidate disconnections and connect them to known chemistry where possible, combining new route hypotheses with the support of existing reaction data.
Route planning workflow
Make the objectives explicit, then explore and compare the resulting route space.
Define the target
Specify the molecule, feedstocks, exclusions, and priorities.
Search the network
Explore possible sequences of transformations in the data available to the project.
Filter and group
Apply reaction-template filters and group related route candidates.
Rank and inspect
Compare routes using yield, sustainability, atom economy, and other criteria.
Related chemistry searches
Supporting tools help teams move from route discovery to experiment planning.
- Analogue route searchFind routes that achieve the same transformation – a defined substructure change – and surface alternative chemistry supported by real reactions.
- Chiral reaction searchSearch for asymmetric syntheses that build a user-defined chiral centre.
- Reaction-condition surveySurvey conditions such as temperature, pressure, time, solvent, catalyst, and reagent loading. Summarise the design space to support the design of high-throughput experiments.
- Impurity predictionPredict the impurities and by-products a reaction is likely to form, from reaction data, so they can be designed out or planned for early.
- Atom and carbon tracingTrace atoms from feedstock to product, including where each carbon in the product comes from, to support renewable-carbon and circularity claims.
- Supporting toolsReaction-similarity scoring, similar-compound search, and forward synthesis to explore feedstocks, waste molecules, and value-added products.
What you get
Ranked, inspectable route options
COMPASS presents synthetic routes as molecule-by-molecule chains from feedstock to target. Each step can be connected to the reaction record or source data available to the project, with yield, conditions, and supporting references where available.
- Routes compared on your criteria.
- Outputs suitable for a report, structured analysis, or software workflow.
- A foundation for building a customer-specific synthesis-planning product around your own chemistry data.
If you’re interested in booking a demo or would like to learn more about pricing, please contact us at info@cdi-sg.com